[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

C18H22N2O3S — CID 24816554

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C18H22N2O3S/c1-14-5-7-15(8-6-14)24-12-17(22)23-11-16(21)20-18(13-19)9-3-2-4-10-18/h5-8H,2-4,9-12H2,1H3,(H,20,21)
InChIKeySZLGBYLPQVHDDV-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.97
Rot. Bonds6

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 24816554) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID24816554
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C18H22N2O3S/c1-14-5-7-15(8-6-14)24-12-17(22)23-11-16(21)20-18(13-19)9-3-2-4-10-18/h5-8H,2-4,9-12H2,1H3,(H,20,21)
InChIKeySZLGBYLPQVHDDV-UHFFFAOYSA-N
XLogP2.97
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-[(4-methylphenyl)sulfanyl]acetate
CID 24979651
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25163664
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 2-[(4-fluorophenyl)sulfanyl]acetate
CID 24819803
[2-[(1-Cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 9114403
[2-(Cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24979609
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24980071
[(1R)-2-(benzylamino)-1-(4-methylphenyl)sulfanyl-2-oxoethyl] acetate
CID 101400149
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355264
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355267

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (CID 24816554) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is SZLGBYLPQVHDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-14-5-7-15(8-6-14)24-12-17(22)23-11-16(21)20-18(13-19)9-3-2-4-10-18/h5-8H,2-4,9-12H2,1H3,(H,20,21).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 346.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24816554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).